| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: opesol,gdtsol
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| 4 | !
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| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | ! Shura Hayryan, Chin-Ku
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| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | ! Jan H. Meinke, Sandipan Mohanty
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| 9 | !
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| 10 | ! **************************************************************
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| 11 |
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| 12 | subroutine opesol(nml)
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| 13 |
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| 14 | ! ......................................................................
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| 15 | ! PURPOSE: derivatives of solvatation energy vs. internal variables for
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| 16 | ! molecule 'nml'
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| 17 | !
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| 18 | ! NB: if the unit axis for an internal variable coincides with a
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| 19 | ! global axis (i.e. for torsion or bond length variation round
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| 20 | ! or along 'xrfax', respectively, and bd. angle var. round
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| 21 | ! 'zrfax'): VdW & 14 interaction partners of moving set atoms
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| 22 | ! should be used for calculation, instead of the mov. sets,
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| 23 | ! with opposite sign.
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| 24 | !
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| 25 | ! Example: By the the way the molecule-fixed system is set up,
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| 26 | ! changes in Phi_1 affect atomic positions BEFORE the
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| 27 | ! N-C^alpha bond relatively to the space-fixed system,
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| 28 | ! not the moving set of Phi_1.
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| 29 | !
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| 30 | ! CALLS: esolan, gdtsol
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| 31 | ! ......................................................................
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| 32 |
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| 33 | include 'INCL.H'
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| 34 |
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| 35 | dimension xfat(mxat),yfat(mxat),zfat(mxat),
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| 36 | & xfrat(mxat),yfrat(mxat),zfrat(mxat),
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| 37 |
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| 38 | & xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
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| 39 | & xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
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| 40 |
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| 41 | logical lnb
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| 42 |
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| 43 |
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| 44 | ntlvr=nvrml(nml)
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| 45 | if (ntlvr.eq.0) then
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| 46 | write (*,'(a,i4)')
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| 47 | & ' opesol> No variables defined in molecule #',nml
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| 48 | return
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| 49 | endif
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| 50 |
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| 51 | ix2=ixrfpt(2,nml) ! as indicator for situation noted above
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| 52 |
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| 53 | ifivr=ivrml1(nml) ! 1st var. &
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| 54 | ilavr=ifivr+ntlvr-1 ! last var. of 'nml'
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| 55 |
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| 56 | do i=ifivr,ilavr ! variables of 'nml'
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| 57 | gdeysl(i)=0.d0
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| 58 | xfvr(i)=0.d0
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| 59 | yfvr(i)=0.d0
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| 60 | zfvr(i)=0.d0
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| 61 | xfrvr(i)=0.d0
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| 62 | yfrvr(i)=0.d0
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| 63 | zfrvr(i)=0.d0
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| 64 | enddo
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| 65 |
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| 66 | eysl = esolan(nml)
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| 67 |
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| 68 | ! -------------------------------------------------- f & g for atoms
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| 69 |
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| 70 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
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| 71 |
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| 72 | dx = -gradan(i,1) ! f = - sigma * dA(r)/dr ( calc. in esolan() )
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| 73 | dy = -gradan(i,2)
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| 74 | dz = -gradan(i,3)
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| 75 |
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| 76 | xfat(i) = dx
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| 77 | yfat(i) = dy
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| 78 | zfat(i) = dz
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| 79 |
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| 80 | xi = xat(i)
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| 81 | yi = yat(i)
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| 82 | zi = zat(i)
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| 83 |
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| 84 | xfrat(i) = dy*zi-dz*yi ! g = f x r
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| 85 | yfrat(i) = dz*xi-dx*zi !
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| 86 | zfrat(i) = dx*yi-dy*xi !
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| 87 |
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| 88 | enddo
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| 89 |
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| 90 | i1s=imsml1(nml)+nmsml(nml) ! last mov. set of 'nml' + 1
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| 91 | i1a=iadml1(nml)+nadml(nml) ! last added var. of 'nml' + 1
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| 92 |
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| 93 | do io=ilavr,ifivr,-1 ! ______ loop over vars in desc. order
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| 94 |
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| 95 | lnb = .false. ! = true, if situation noted above takes place
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| 96 |
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| 97 | iv=iorvr(io) ! index,
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| 98 | it=ityvr(iv) ! type,
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| 99 | ia=iatvr(iv) ! primary mov. atom,
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| 100 | ib=iowat(ia) ! "base" of current var.
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| 101 |
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| 102 | xb=xat(ib)
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| 103 | yb=yat(ib)
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| 104 | zb=zat(ib)
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| 105 |
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| 106 | if (it.eq.3) then ! torsion
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| 107 |
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| 108 | ex=xtoat(ib)
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| 109 | ey=ytoat(ib)
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| 110 | ez=ztoat(ib)
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| 111 |
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| 112 | if (ib.eq.ix2) lnb = .true.
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| 113 |
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| 114 | elseif (it.eq.2) then ! b.angle
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| 115 |
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| 116 | ex=xbaat(ia)
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| 117 | ey=ybaat(ia)
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| 118 | ez=zbaat(ia)
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| 119 |
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| 120 | if (ib.eq.ix2) lnb = .true.
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| 121 |
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| 122 | elseif (it.eq.1) then ! b.length
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| 123 |
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| 124 | ex=xtoat(ia)
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| 125 | ey=ytoat(ia)
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| 126 | ez=ztoat(ia)
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| 127 |
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| 128 | if (ia.eq.ix2) lnb = .true.
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| 129 |
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| 130 | endif
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| 131 |
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| 132 | xfiv=0.d0
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| 133 | yfiv=0.d0
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| 134 | zfiv=0.d0
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| 135 | xfriv=0.d0
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| 136 | yfriv=0.d0
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| 137 | zfriv=0.d0
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| 138 |
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| 139 | if (.not.lnb) then
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| 140 |
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| 141 | i2s=i1s-1 ! last m.s &
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| 142 | i1s=imsvr1(iv) ! 1st m.s for var. index 'iv'
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| 143 |
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| 144 | do ims=i1s,i2s ! __ loop over moving sets
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| 145 |
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| 146 | i1=latms1(ims) ! 1st &
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| 147 | i2=latms2(ims) ! last mov. atom in mov. set 'ims'
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| 148 |
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| 149 | do i=i1,i2 ! __ loop over atoms i ===================
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| 150 |
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| 151 | xfiv = xfiv + xfat(i) ! f
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| 152 | yfiv = yfiv + yfat(i) !
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| 153 | zfiv = zfiv + zfat(i) !
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| 154 |
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| 155 | xfriv = xfriv + xfrat(i) ! g
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| 156 | yfriv = yfriv + yfrat(i) !
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| 157 | zfriv = zfriv + zfrat(i) !
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| 158 |
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| 159 | enddo ! ... atoms i
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| 160 | enddo ! ... m.s.
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| 161 |
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| 162 | i2a=i1a-1 ! last &
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| 163 | i1a=iadvr1(iv) ! 1st 'added' var. for 'iv'
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| 164 |
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| 165 | do iad=i1a,i2a ! loop over add. var.
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| 166 |
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| 167 | lad=ladvr(iad)
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| 168 |
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| 169 | xfiv = xfiv + xfvr(lad)
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| 170 | yfiv = yfiv + yfvr(lad)
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| 171 | zfiv = zfiv + zfvr(lad)
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| 172 | xfriv = xfriv + xfrvr(lad)
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| 173 | yfriv = yfriv + yfrvr(lad)
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| 174 | zfriv = zfriv + zfrvr(lad)
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| 175 |
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| 176 | enddo
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| 177 |
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| 178 | else
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| 179 |
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| 180 | do ivw=ivwat1(ia),ivwat2(ia) ! vdW-domains of 'ia'
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| 181 | do j=lvwat1(ivw),lvwat2(ivw) ! .. their atoms
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| 182 |
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| 183 | xfiv = xfiv - xfat(j)
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| 184 | yfiv = yfiv - yfat(j)
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| 185 | zfiv = zfiv - zfat(j)
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| 186 |
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| 187 | xfriv = xfriv - xfrat(j)
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| 188 | yfriv = yfriv - yfrat(j)
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| 189 | zfriv = zfriv - zfrat(j)
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| 190 |
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| 191 | enddo
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| 192 | enddo
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| 193 |
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| 194 | do i14=i14at1(ia),i14at2(ia) ! 1-4 partn. of 'ia'
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| 195 | j=l14at(i14)
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| 196 |
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| 197 | xfiv = xfiv - xfat(j)
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| 198 | yfiv = yfiv - yfat(j)
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| 199 | zfiv = zfiv - zfat(j)
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| 200 |
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| 201 | xfriv = xfriv - xfrat(j)
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| 202 | yfriv = yfriv - yfrat(j)
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| 203 | zfriv = zfriv - zfrat(j)
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| 204 |
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| 205 | enddo
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| 206 |
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| 207 | endif
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| 208 |
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| 209 | xfvr(iv) = xfiv
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| 210 | yfvr(iv) = yfiv
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| 211 | zfvr(iv) = zfiv
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| 212 | xfrvr(iv) = xfriv
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| 213 | yfrvr(iv) = yfriv
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| 214 | zfrvr(iv) = zfriv
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| 215 |
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| 216 | if (it.eq.3.or.it.eq.2) then ! torsion,b.angle
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| 217 |
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| 218 | gdeysl(iv)= (ey*zb-ez*yb)*xfiv+(ez*xb-ex*zb)*yfiv+
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| 219 | & (ex*yb-ey*xb)*zfiv
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| 220 | & +ex*xfriv+ey*yfriv+ez*zfriv
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| 221 |
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| 222 | elseif (it.eq.1) then ! b.length
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| 223 |
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| 224 | gdeysl(iv)= -(ex*xfiv+ey*yfiv+ez*zfiv)
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| 225 |
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| 226 | endif
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| 227 |
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| 228 | if (tesgrd) call gdtsol(nml,iv)
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| 229 |
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| 230 | enddo ! ... variables in desc. order
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| 231 |
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| 232 | return
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| 233 | end
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| 234 | ! *****************************
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| 235 | subroutine gdtsol(nml,iv)
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| 236 |
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| 237 | ! .....................................................................
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| 238 | ! PURPOSE: calculate partial derivative of solvation energy for molecule
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| 239 | ! 'nml' vs. variable 'iv' NUMERICALLY and compare with
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| 240 | ! its value obtained analytically
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| 241 | !
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| 242 | ! CALLS: setvar, esolan
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| 243 | ! .....................................................................
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| 244 |
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| 245 | include 'INCL.H'
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| 246 |
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| 247 | parameter (del=1.d-6)
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| 248 |
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| 249 | dimension vlvrx(mxvr)
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| 250 |
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| 251 |
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| 252 | ! ____________________________ get & save values of variables
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| 253 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
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| 254 | it=ityvr(i) ! type
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| 255 | if (it.eq.3) then ! torsion
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| 256 | vlvrx(i)=toat(iatvr(i))
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| 257 | elseif (it.eq.2) then ! b.angle
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| 258 | vlvrx(i)=baat(iatvr(i))
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| 259 | elseif (it.eq.1) then ! b.length
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| 260 | vlvrx(i)=blat(iatvr(i))
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| 261 | endif
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| 262 | enddo
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| 263 |
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| 264 | ovr=vlvrx(iv)
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| 265 |
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| 266 | vlvrx(iv)=ovr+del ! change variable 'iv' by 'del'
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| 267 | call setvar(nml,vlvrx)
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| 268 |
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| 269 | eynw=esolan(nml)
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| 270 | gda=gdeysl(iv)
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| 271 | gdn=(eynw-eysl)/del ! numerical derivative
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| 272 |
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| 273 | write (*,'(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',
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| 274 | & abs(gda-gdn),')'
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| 275 |
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| 276 | ! _________________________ restore vars
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| 277 | vlvrx(iv)=ovr
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| 278 |
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| 279 | call setvar(nml,vlvrx)
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| 280 |
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| 281 | return
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| 282 | end
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| 283 |
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